Computational study of super cell Al-substituted single-walled carbon nanotubes as CO sensor

► CO is a dangerous gas with no odor or color to be indistinguishable by humans. ► Band structure and DOS graph were investigated toward CO adsorption on Al-SWCNT. ► CO absorption was investigated from both sides on three sites on the Al-SWCNT. ► The modified Al-CNTs unlike the SWCNTs are reliable sensors for detecting CO gas. ► The activity of gas sensor is strongly dependent to the Al-SWCNTs site.